Novel complexes with ONNO tetradentate coumarin schiff-base donor ligands: x-ray structures, DFT calculations, molecular
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Novel complexes with ONNO tetradentate coumarin schiffbase donor ligands: x-ray structures, DFT calculations, molecular dynamics and potential anticarcinogenic activity Paula Daniela Mestizo . Diana M. Narváez . Jesús Alberto Pinzón-Ulloa . Daniela Torres Di Bello . Sebastian Franco-Ulloa . Mario A. Macías . Helena Groot . Gian Pietro Miscione . Leopoldo Suescun . John J. Hurtado
Received: 27 August 2020 / Accepted: 4 November 2020 © Springer Nature B.V. 2020
Abstract The synthesis of eight novel Zn(II), Co (II), Cu(II), Ni(II) and Pt(II) complexes (2–9) derived from the ONNO tetradentate coumarin Schiff-Base donor ligands, L1 and the novel L2, was performed. All compounds were characterized by analytical, spectrometry and spectroscopy techniques. Complexes 2–4 were also characterized by DFT calculations and the structures of 5 and 6 were determined by single-crystal X-ray diffraction analysis. A cytotoxicity study was carried out through an
Electronic supplementary material The online version of this article (https://doi.org/10.1007/s10534020-00268-8) contains supplementary material, which is available to authorized users. P. D. Mestizo · M. A. Macı´as · J. J. Hurtado (&) Departamento de Quı´mica, Universidad de Los Andes, Carrera 1 No. 18A-12, 111711 Bogota´, Colombia e-mail: [email protected] D. M. Narva´ez · J. A. Pinzo´n-Ulloa · D. T. Di Bello · H. Groot Human Genetics Laboratory, Universidad de Los Andes, Carrera 1 No. 18A-12, 111711 Bogota´, Colombia S. Franco-Ulloa · G. P. Miscione COBO Computational Bio-Organic Chemistry, Chemistry Department, Universidad de Los Andes, Carrera 1 No. 18A-12, 111711 Bogota´, Colombia L. Suescun Cryssmat-Lab/Ca´tedra de Fı´sica/DETEMA, Facultad de Quı´mica, Universidad de La Repu´blica, Montevideo, Uruguay
MTT assay in the carcinogenic cell line HeLa and the noncarcinogenic cell lines HFF-1 and HaCaT. The results indicated that among all the evaluated compounds, 2 and 6 presented the best anticarcinogenic potential against HeLa cells with an IC50 of 3.5 and 4.1 µM, respectively. In addition, classical molecular dynamics simulations were performed on the synthesized coordination compounds bound to G4 DNA architectures in the scope of shedding light on their inhibition mode and the most conserved interactions that may lead to the biological activity of the compounds. Keywords Bioinorganic chemistry · Anticarcinogenic activity · Coumarin schiff base ligands · G-quadruplex DNA · Structure elucidation
Introduction According to the World Health Organization, cancer is an important cause of mortality, leaving an estimated 9.6 million deaths and 18.1 million new cases in 2018 (Bray et al. 2018). Chemotherapy is one of the classic treatments used for this disease, in addition to surgical excision and irradiation (Robillard and Reedijk 2011). Among several organic and inorganic compounds, cisplatin and its derivatives are commonly used chemotherapeutic agents that are effective against a wide variety of tumors of high
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